[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(ethoxymethanethioyl)sulfanyl]oxan-2-yl]methyl acetate

• ChemBase ID: 178209
• Molecular Formular: C17H24O10S2
• Molecular Mass: 452.49646
• Monoisotopic Mass: 452.08108897
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)SC(=S)OCC
• Canonical SMILES: CCOC(=S)S[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C17H24O10S2/c1-6-22-17(28)29-16-15(26-11(5)21)14(25-10(4)20)13(24-9(3)19)12(27-16)7-23-8(2)18/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
• InChIKey: GYORARISFGRNMU-LJIZCISZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(ethoxymethanethioyl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(ethoxymethanethioyl)sulfanyl]oxan-2-yl]methyl acetate
• Synonyms: 1-Thio-β-D-glucopyranose 2,3,4,6-Tetraacetate 1-(O-Ethyl Dithiocarbonate); Dithio-carbonic Acid O-Ethyl S-β-D-Glucopyranosyl Ester; NSC 66060; 2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl Ethylxanthate

Database IDs

• CAS Number: 13639-54-8
• PubChem SID: 164234119
• PubChem CID: 5481351

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5056472
• LogD (pH = 7.4): 1.5056472
• Log P: 1.5056472
• Molar Refractivity: 102.5807 cm^3
• Polarizability: 42.557297 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 88-89°C